GENERAL INFO

Title: /30 30_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474563
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H13BIN2
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -934.575156361 Eh

Spin

S^2

S**2 before annihilation = 0.7735

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0273 1.2591 1.1758 8.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8159 -123.2530 -114.8958 1.8514 -4.4698 7.1967

JOB |

Energies

Energy Value Units
SCF Done: -934.575156361 Eh
Zero-point correction 0.234686 Eh
Thermal correction to Energy 0.250258 Eh
Thermal correction to Enthalpy 0.251202 Eh
Thermal correction to Gibbs Free Energy 0.187046 Eh
Sum of electronic and zero-point Energies -934.340471 Eh
Sum of electronic and thermal Energies -934.324899 Eh
Sum of electronic and thermal Enthalpies -934.323954 Eh
Sum of electronic and thermal Free Energies -934.388111 Eh

Spin

S^2

S**2 before annihilation = 0.7735

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0273 1.2591 1.1758 8.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8159 -123.2530 -114.8958 1.8514 -4.4698 7.1967

JOB |

Energies

Energy Value Units
SCF Done: -935.264289832 Eh

Energy Value Units
HF -935.2642898 Eh

Spin

S^2

S**2 before annihilation = 0.7740

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7151 1.4334 1.1668 7.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7644 -124.7648 -115.2414 2.0550 -4.5385 7.1700

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